#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008989.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008989
loop_
_publ_author_name
'Wang, Zhe-Ming'
'Wang, Yan-Qia'
'Liao, Chun-Sheng'
'Yan, Chun-Hua'
_publ_section_title
;
 1,10-Phenanthrolinium(2+) dichloroiodide(1 --) chloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1506
_journal_page_last               1508
_journal_paper_doi               10.1107/S0108270199007775
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 H10 N2 2+, I1 Cl2 1-, Cl 1-'
_chemical_formula_sum            'C12 H10 Cl3 I N2'
_chemical_formula_weight         415.47
_chemical_name_systematic
;
 1,10-dihydro-1,10-phenanthrolinium iodinium-dichlorido chloride.
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.807(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.1766(10)
_cell_length_b                   6.6867(3)
_cell_length_c                   19.3304(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.35
_cell_measurement_theta_min      10.04
_cell_volume                     2977.3(2)
_computing_cell_refinement       'CAD-4 ARGUS Software'
_computing_data_collection       'CAD-4 ARGUS Software (Nonius, 1996)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD-4 MACH3'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4063
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0311P)²+3.9392P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                3270
_reflns_number_total             3945
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ta1249.cif
_cod_data_source_block           last
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008989
_cod_database_fobs_code          2008989
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
I1 0.5000 0.60730(5) 0.7500 0.04532(9) Uani d S 1 . . I
I2 0.5000 1.0000 0.5000 0.04959(9) Uani d S 1 . . I
Cl1 0.60788(4) 0.59938(15) 0.77674(5) 0.0572(2) Uani d . 1 . . Cl
Cl2 0.49036(3) 0.74997(16) 0.39624(5) 0.0578(2) Uani d . 1 . . Cl
Cl3 0.23404(4) 0.47104(15) 0.18731(4) 0.0581(2) Uani d . 1 . . Cl
N1 0.17955(10) 0.4378(4) 0.29888(13) 0.0405(5) Uani d . 1 . . N
N2 0.30368(10) 0.4784(4) 0.35927(13) 0.0390(5) Uani d . 1 . . N
C1 0.12287(14) 0.4092(6) 0.27063(19) 0.0521(8) Uani d . 1 . . C
C2 0.09313(14) 0.4071(6) 0.3173(2) 0.0540(8) Uani d . 1 . . C
C3 0.12298(14) 0.4363(5) 0.3927(2) 0.0470(7) Uani d . 1 . . C
C4 0.18333(12) 0.4647(4) 0.42346(15) 0.0350(5) Uani d . 1 . . C
C5 0.21622(14) 0.4921(4) 0.50262(16) 0.0395(6) Uani d . 1 . . C
C6 0.27449(14) 0.5114(4) 0.53120(15) 0.0407(6) Uani d . 1 . . C
C7 0.30476(12) 0.5066(4) 0.48267(15) 0.0355(6) Uani d . 1 . . C
C8 0.36529(14) 0.5224(5) 0.51043(18) 0.0479(7) Uani d . 1 . . C
C9 0.39313(14) 0.5155(6) 0.4631(2) 0.0551(9) Uani d . 1 . . C
C10 0.36088(14) 0.4924(5) 0.38637(19) 0.0498(8) Uani d . 1 . . C
C11 0.27358(11) 0.4841(4) 0.40443(14) 0.0325(5) Uani d . 1 . . C
C12 0.21184(11) 0.4638(4) 0.37421(14) 0.0329(5) Uani d . 1 . . C
H1 0.1992(17) 0.444(6) 0.263(2) 0.071(12) Uiso d . 1 . . H
H2 0.1043(14) 0.392(5) 0.217(2) 0.052(10) Uiso d . 1 . . H
H3 0.0546(16) 0.401(6) 0.298(2) 0.056(10) Uiso d . 1 . . H
H4 0.1027(16) 0.445(6) 0.423(2) 0.059(10) Uiso d . 1 . . H
H5 0.1952(14) 0.500(5) 0.5304(19) 0.046(9) Uiso d . 1 . . H
H6 0.3010(14) 0.533(5) 0.5882(18) 0.045(9) Uiso d . 1 . . H
H7 0.3819(17) 0.540(6) 0.559(2) 0.067(12) Uiso d . 1 . . H
H8 0.4355(17) 0.528(5) 0.482(2) 0.060(11) Uiso d . 1 . . H
H9 0.3776(16) 0.480(5) 0.346(2) 0.059(11) Uiso d . 1 . . H
H10 0.2796(16) 0.463(6) 0.304(2) 0.063(11) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-12 -2 4
-2 2 9
6 0 8
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
Cl1 I1 Cl1 2_656 177.62(5) y
Cl2 I2 Cl2 5_676 180.0 y
C1 N1 C12 . 122.7(3) y
C1 N1 H1 . 118(2) ?
C12 N1 H1 . 119(2) ?
C10 N2 C11 . 122.7(3) y
C10 N2 H10 . 122(2) ?
C11 N2 H10 . 115(2) ?
N1 C1 C2 . 120.7(3) ?
N1 C1 H2 . 116(2) ?
C2 C1 H2 . 123(2) ?
C3 C2 C1 . 119.2(3) ?
C3 C2 H3 . 119(2) ?
C1 C2 H3 . 121(2) ?
C2 C3 C4 . 120.6(3) ?
C2 C3 H4 . 119(2) ?
C4 C3 H4 . 121(2) ?
C3 C4 C12 . 118.3(3) ?
C3 C4 C5 . 122.1(3) ?
C12 C4 C5 . 119.5(3) ?
C6 C5 C4 . 121.0(2) ?
C6 C5 H5 . 124(2) ?
C4 C5 H5 . 115(2) ?
C5 C6 C7 . 120.6(3) ?
C5 C6 H6 . 124.9(18) ?
C7 C6 H6 . 114.4(18) ?
C8 C7 C11 . 118.0(3) ?
C8 C7 C6 . 122.2(3) ?
C11 C7 C6 . 119.7(3) ?
C9 C8 C7 . 121.1(3) ?
C9 C8 H7 . 125(3) ?
C7 C8 H7 . 114(3) ?
C8 C9 C10 . 119.1(3) ?
C8 C9 H8 . 121(2) ?
C10 C9 H8 . 119(2) ?
N2 C10 C9 . 120.5(3) ?
N2 C10 H9 . 114(2) ?
C9 C10 H9 . 126(2) ?
N2 C11 C7 . 118.5(2) ?
N2 C11 C12 . 121.8(2) ?
C7 C11 C12 . 119.6(2) ?
N1 C12 C4 . 118.5(2) ?
N1 C12 C11 . 122.0(2) ?
C4 C12 C11 . 119.4(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cl1 2_656 2.5522(8) ?
I1 Cl1 . 2.5522(8) y
I2 Cl2 5_676 2.5464(9) ?
I2 Cl2 . 2.5464(9) y
N1 C1 . 1.320(4) y
N1 C12 . 1.362(3) y
N1 H1 . 1.00(4) ?
N2 C10 . 1.322(4) y
N2 C11 . 1.368(3) y
N2 H10 . 0.99(4) ?
C1 C2 . 1.386(5) y
C1 H2 . 0.95(3) ?
C2 C3 . 1.358(5) y
C2 H3 . 0.89(4) ?
C3 C4 . 1.403(4) y
C3 H4 . 0.92(4) ?
C4 C12 . 1.405(4) y
C4 C5 . 1.428(4) y
C5 C6 . 1.349(4) y
C5 H5 . 0.90(3) ?
C6 C7 . 1.428(4) y
C6 H6 . 1.04(3) ?
C7 C8 . 1.400(4) y
C7 C11 . 1.403(3) y
C8 C9 . 1.359(5) y
C8 H7 . 0.86(4) ?
C9 C10 . 1.382(5) y
C9 H8 . 0.98(4) ?
C10 H9 . 1.03(4) ?
C11 C12 . 1.429(4) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 Cl3 1.00(4) 2.00(4) 2.995(3) 176(4)
N2 H10 Cl3 0.99(4) 2.08(4) 3.069(3) 171(3)
